! Pwscf input file created with ciftopw.py ! Compound: Nb2Se9 &control calculation = 'bands' prefix = 'Nb2Se9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5127606437009984 celldm(2) = 1.0115726641491047 celldm(3) = 1.0228346938987325 celldm(4) = -0.1500511634169076 celldm(5) = -0.0713458335939136 celldm(6) = -0.0403061842410547 nat = 22 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 176 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47500000 -0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.42500000 -0.00000000 1.0 0.00000000 -0.40000000 -0.00000000 1.0 0.00000000 -0.37500000 -0.00000000 1.0 0.00000000 -0.35000000 -0.00000000 1.0 0.00000000 -0.32500000 0.00000000 1.0 0.00000000 -0.30000000 -0.00000000 1.0 0.00000000 -0.27500000 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22500000 0.00000000 1.0 0.00000000 -0.20000000 -0.00000000 1.0 0.00000000 -0.17500000 -0.00000000 1.0 0.00000000 -0.15000000 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10000000 -0.00000000 1.0 0.00000000 -0.07500000 -0.00000000 1.0 0.00000000 -0.05000000 -0.00000000 1.0 0.00000000 -0.02500000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 -0.00000000 0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.22500000 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27500000 -0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.42500000 -0.00000000 -0.00000000 1.0 0.45000000 -0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 -0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 -0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 -0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 -0.00000000 1.0 0.18518519 -0.18518519 -0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.14814815 -0.14814815 -0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 -0.00000000 1.0 0.07407407 -0.07407407 -0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01923077 0.00000000 0.01923077 1.0 -0.03846154 0.00000000 0.03846154 1.0 -0.05769231 0.00000000 0.05769231 1.0 -0.07692308 0.00000000 0.07692308 1.0 -0.09615385 0.00000000 0.09615385 1.0 -0.11538462 0.00000000 0.11538462 1.0 -0.13461538 0.00000000 0.13461538 1.0 -0.15384615 0.00000000 0.15384615 1.0 -0.17307692 0.00000000 0.17307692 1.0 -0.19230769 0.00000000 0.19230769 1.0 -0.21153846 0.00000000 0.21153846 1.0 -0.23076923 0.00000000 0.23076923 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26923077 0.00000000 0.26923077 1.0 -0.28846154 0.00000000 0.28846154 1.0 -0.30769231 0.00000000 0.30769231 1.0 -0.32692308 0.00000000 0.32692308 1.0 -0.34615385 0.00000000 0.34615385 1.0 -0.36538462 0.00000000 0.36538462 1.0 -0.38461538 0.00000000 0.38461538 1.0 -0.40384615 0.00000000 0.40384615 1.0 -0.42307692 0.00000000 0.42307692 1.0 -0.44230769 0.00000000 0.44230769 1.0 -0.46153846 0.00000000 0.46153846 1.0 -0.48076923 0.00000000 0.48076923 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48437500 -0.48437500 0.48437500 1.0 -0.46875000 -0.46875000 0.46875000 1.0 -0.45312500 -0.45312500 0.45312500 1.0 -0.43750000 -0.43750000 0.43750000 1.0 -0.42187500 -0.42187500 0.42187500 1.0 -0.40625000 -0.40625000 0.40625000 1.0 -0.39062500 -0.39062500 0.39062500 1.0 -0.37500000 -0.37500000 0.37500000 1.0 -0.35937500 -0.35937500 0.35937500 1.0 -0.34375000 -0.34375000 0.34375000 1.0 -0.32812500 -0.32812500 0.32812500 1.0 -0.31250000 -0.31250000 0.31250000 1.0 -0.29687500 -0.29687500 0.29687500 1.0 -0.28125000 -0.28125000 0.28125000 1.0 -0.26562500 -0.26562500 0.26562500 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23437500 -0.23437500 0.23437500 1.0 -0.21875000 -0.21875000 0.21875000 1.0 -0.20312500 -0.20312500 0.20312500 1.0 -0.18750000 -0.18750000 0.18750000 1.0 -0.17187500 -0.17187500 0.17187500 1.0 -0.15625000 -0.15625000 0.15625000 1.0 -0.14062500 -0.14062500 0.14062500 1.0 -0.12500000 -0.12500000 0.12500000 1.0 -0.10937500 -0.10937500 0.10937500 1.0 -0.09375000 -0.09375000 0.09375000 1.0 -0.07812500 -0.07812500 0.07812500 1.0 -0.06250000 -0.06250000 0.06250000 1.0 -0.04687500 -0.04687500 0.04687500 1.0 -0.03125000 -0.03125000 0.03125000 1.0 -0.01562500 -0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48000000 0.48000000 1.0 0.00000000 -0.46000000 0.46000000 1.0 0.00000000 -0.44000000 0.44000000 1.0 0.00000000 -0.42000000 0.42000000 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38000000 0.38000000 1.0 0.00000000 -0.36000000 0.36000000 1.0 0.00000000 -0.34000000 0.34000000 1.0 0.00000000 -0.32000000 0.32000000 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28000000 0.28000000 1.0 0.00000000 -0.26000000 0.26000000 1.0 0.00000000 -0.24000000 0.24000000 1.0 0.00000000 -0.22000000 0.22000000 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18000000 0.18000000 1.0 0.00000000 -0.16000000 0.16000000 1.0 0.00000000 -0.14000000 0.14000000 1.0 0.00000000 -0.12000000 0.12000000 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08000000 0.08000000 1.0 0.00000000 -0.06000000 0.06000000 1.0 0.00000000 -0.04000000 0.04000000 1.0 0.00000000 -0.02000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0